ChemSpider 2D Image | 2-({3-[3-(2H-Tetrazol-5-yl)propoxy]phenoxy}methyl)quinoline | C20H19N5O2

2-({3-[3-(2H-Tetrazol-5-yl)propoxy]phenoxy}methyl)quinoline

  • Molecular FormulaC20H19N5O2
  • Average mass361.397 Da
  • Monoisotopic mass361.153870 Da
  • ChemSpider ID115035

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107813-63-8 [RN]
2-({3-[3-(2H-Tetrazol-5-yl)propoxy]phenoxy}methyl)chinolin [German] [ACD/IUPAC Name]
2-({3-[3-(2H-Tétrazol-5-yl)propoxy]phénoxy}méthyl)quinoléine [French] [ACD/IUPAC Name]
2-({3-[3-(2H-Tetrazol-5-yl)propoxy]phenoxy}methyl)quinoline [ACD/IUPAC Name]
Quinoline, 2-[[3-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]- [ACD/Index Name]
2-((3-(3-(1H-Tetrazol-5-yl)propoxy)phenoxy)methyl)quinoline
2-{3-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline
2-{3-[3-(1H-Tetrazol-5-yl)-propoxy]-phenoxymethyl}-quinoline (RG 7152)
5-(3-(3-(2-Quinolinylmethoxy)phenoxy)propyl)-1-H-tetrazole
Quinoline, 2-((3-(3-(1H-tetrazol-5-yl)propoxy)phenoxy)methyl)-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K4UOE2TWW7 [DBID]
RG-7152 [DBID]
RG 7152 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 611.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 211.2±24.5 °C
Index of Refraction: 1.661
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 66.01
ACD/KOC (pH 5.5): 529.35
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 24.61
Polar Surface Area: 86 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 277.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-012  (Modified Grain method)
    Subcooled liquid VP: 1.23E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.28
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.778 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -12.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.022
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8940
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.4120  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0970
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1607
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.64E-007 Pa (1.23E-009 mm Hg)
  Log Koa (Koawin est  ): 16.022
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.3 
       Octanol/air (Koa) model:  2.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 246.6991 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.778E+006
      Log Koc:  6.444 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.708 (BCF = 51.06)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.545E+011  hours   (1.477E+010 days)
    Half-Life from Model Lake : 3.867E+012  hours   (1.611E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79e-005       1.04         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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